3-amino-1-[1-(2,4-dichlorophenyl)ethyl]thiourea

• ChemBase ID: 268852
• Molecular Formular: C9H11Cl2N3S
• Molecular Mass: 264.17474
• Monoisotopic Mass: 263.00507373
• SMILES: c1(c(cc(cc1)Cl)Cl)C(NC(=S)NN)C
• Canonical SMILES: NNC(=S)NC(c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C9H11Cl2N3S/c1-5(13-9(15)14-12)7-3-2-6(10)4-8(7)11/h2-5H,12H2,1H3,(H2,13,14,15)
• InChIKey: YKOQAYBRGFQIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[1-(2,4-dichlorophenyl)ethyl]thiourea
• IUPAC Traditional name: 3-amino-1-[1-(2,4-dichlorophenyl)ethyl]thiourea
• Synonyms: 3-amino-1-[1-(2,4-dichlorophenyl)ethyl]thiourea

Database IDs

• MDL Number: MFCD10690219
• PubChem SID: 164324762
• PubChem CID: 43118324

CALCULATED PROPERTIES

• Acid pKa: 13.820069
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.7927904
• LogD (pH = 7.4): 2.8022516
• Log P: 2.8023736
• Molar Refractivity: 69.1553 cm^3
• Polarizability: 26.734102 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%